MolNFT v1 · #157827 · protein
Wt ERK2 with compound 2507-8
6NBS · Mitogen-activated protein kinase 1: “Wt ERK2 with compound 2507-8”. X-ray diffraction, 3 ligands (KJ7, KJ4, SO4), 4 pockets (best druggability 0.70). MolNFT v1 #157827 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6NBS
- Type
- protein
- Length
- 342 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 1
- EC
- 2.7.11.24
- UniProt
- P63086
- Ligands
- KJ7, KJ4, SO4
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 342 | 40% helix, 15% strand | P63086 |
Ligands and binding sites
- KJ7 · (5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine · ligand · chains A
- KJ4 · N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl) ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine · ligand · chains A
- SO4 · Sulfate ion · ion
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 401 | 0.70 | 0.81 | 40 | empty |
| 2 | 92 | 0.50 | 0.83 | 17 | empty |
| 3 | 99 | 0.44 | 0.78 | 17 | empty |
| 4 | 54 | 0.31 | 0.76 | 13 | empty |
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P63086
- Elsewhere: RCSB PDB 6NBS · PDBe 6NBS · UniProt P63086
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